Structure of PDB 2ow9 Chain A Binding Site BS06

Receptor Information
>2ow9 Chain A (length=167) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNF
TRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDD
DETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFM
LPDDDVQGIQSLYGPGD
Ligand information
Ligand IDSP6
InChIInChI=1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2
InChIKeyPLBINCOCFGQAJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OCc1ccccc1)C=2SC3=CC(=O)N(C(=O)N3C=2)Cc4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN2C(=O)C=C3N(C2=O)C=C(S3)C(=O)OCc4ccccc4
CACTVS 3.341O=C(OCc1ccccc1)C2=CN3C(=O)N(Cc4ccccc4)C(=O)C=C3S2
FormulaC21 H16 N2 O4 S
NameBENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE
ChEMBLCHEMBL409536
DrugBankDB08561
ZINCZINC000029133346
PDB chain2ow9 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ow9 Discovery and characterization of a novel inhibitor of matrix metalloprotease-13 that reduces cartilage damage in vivo without joint fibroplasia side effects.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		L197 H201 A217 L218 F220 I222 Y223 T224 Y225 T226 K228 H230 F231 M232
Binding residue
(residue number reindexed from 1)		L115 H119 A135 L136 F138 I140 Y141 T142 Y143 T144 K146 H148 F149 M150
Annotation score1
Binding affinityMOAD: ic50=30nM
PDBbind-CN: -logKd/Ki=7.52,IC50=30nM
BindingDB: IC50=30nM,Ki=64nM
Enzymatic activity
Catalytic site (original residue number in PDB) H201 E202 H205 H211
Catalytic site (residue number reindexed from 1) H119 E120 H123 H129
Enzyme Commision number 3.4.24.-
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0031012 extracellular matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ow9, PDBe:2ow9, PDBj:2ow9
PDBsum2ow9
PubMed17623656
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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